Compound Detail
CHEMBL62988
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CCCCC(COC(=O)[C@H]1O[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)NCCC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1
Basic Information
| ChEMBL ID | CHEMBL62988 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NIXWNBQRBLCELC-IBDZFHDISA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
660.9
MW (Da)
4.01
ALogP
8
HBA
4
HBD
164.5
PSA (Ų)
0.11
QED
1
Ro5 Violations
21
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 4.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Calpain-1 catalytic subunit CHEMBL3891 | IC50 | 4.0 | 4.0 | 100000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Calpain-1 catalytic subunit | IC50 | = | 100000.0 | nM | 4.0 | The ability of compound to inhibit calpain in a preparation of lysed platelets w... | 1597856 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 1597856 | 10.1021/jm00089a015 | Calpain-1 catalytic subunit | 2 |
Data from ChEMBL 36 via Core Engine